data_1XL # _chem_comp.id 1XL _chem_comp.name "1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-29 _chem_comp.pdbx_modified_date 2013-10-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 328.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1XL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4LCC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1XL OAD OAD O 0 1 N N N -13.939 4.327 44.173 -6.523 -0.075 -0.899 OAD 1XL 1 1XL CAJ CAJ C 0 1 N N N -14.698 4.967 43.132 -5.577 0.199 0.137 CAJ 1XL 2 1XL CAT CAT C 0 1 N N R -13.851 4.866 41.875 -4.168 0.240 -0.457 CAT 1XL 3 1XL OAE OAE O 0 1 N N N -13.849 3.464 41.602 -4.065 1.339 -1.364 OAE 1XL 4 1XL CAV CAV C 0 1 N N S -14.419 5.515 40.604 -3.145 0.410 0.668 CAV 1XL 5 1XL OAG OAG O 0 1 N N N -13.403 5.269 39.650 -3.248 -0.690 1.575 OAG 1XL 6 1XL CAU CAU C 0 1 N N R -15.668 4.843 40.019 -1.735 0.450 0.074 CAU 1XL 7 1XL OAF OAF O 0 1 N N N -15.407 3.491 39.646 -1.520 -0.717 -0.721 OAF 1XL 8 1XL CAK CAK C 0 1 N N N -16.264 5.575 38.790 -0.706 0.494 1.205 CAK 1XL 9 1XL N8 N8 N 0 1 N N N -17.026 6.806 39.111 0.635 0.654 0.639 N8 1XL 10 1XL C7 C7 C 0 1 N N N -16.657 7.941 39.849 1.151 1.882 0.431 C7 1XL 11 1XL C8A C8A C 0 1 N N N -18.269 6.710 38.623 1.387 -0.438 0.318 C8A 1XL 12 1XL N1 N1 N 0 1 N N N -18.594 5.561 37.893 0.941 -1.673 0.501 N1 1XL 13 1XL C2 C2 C 0 1 N N N -19.874 5.404 37.366 1.675 -2.735 0.186 C2 1XL 14 1XL O2 O2 O 0 1 N N N -20.136 4.399 36.704 1.205 -3.843 0.380 O2 1XL 15 1XL N3 N3 N 0 1 N N N -20.829 6.408 37.563 2.909 -2.648 -0.335 N3 1XL 16 1XL C4 C4 C 0 1 N N N -20.494 7.561 38.288 3.475 -1.441 -0.569 C4 1XL 17 1XL O4 O4 O 0 1 N N N -21.348 8.421 38.493 4.593 -1.347 -1.041 O4 1XL 18 1XL C4A C4A C 0 1 N N N -19.210 7.705 38.805 2.684 -0.243 -0.229 C4A 1XL 19 1XL N5 N5 N 0 1 N N N -18.879 8.790 39.502 3.148 0.977 -0.422 N5 1XL 20 1XL C6 C6 C 0 1 N N N -17.646 8.919 40.011 2.413 2.029 -0.101 C6 1XL 21 1XL CAI CAI C 0 1 N N N -17.406 10.081 40.696 2.967 3.413 -0.324 CAI 1XL 22 1XL OAC OAC O 0 1 N N N -18.438 11.008 40.349 4.098 3.616 0.525 OAC 1XL 23 1XL H1 H1 H 0 1 N N N -14.426 4.362 44.988 -7.439 -0.116 -0.594 H1 1XL 24 1XL H2 H2 H 0 1 N N N -14.882 6.021 43.386 -5.807 1.162 0.593 H2 1XL 25 1XL H3 H3 H 0 1 N N N -15.659 4.452 42.988 -5.630 -0.583 0.893 H3 1XL 26 1XL H4 H4 H 0 1 N N N -12.836 5.242 42.069 -3.971 -0.690 -0.990 H4 1XL 27 1XL H5 H5 H 0 1 N N N -13.506 2.995 42.354 -4.228 2.201 -0.958 H5 1XL 28 1XL H6 H6 H 0 1 N N N -14.595 6.589 40.763 -3.342 1.340 1.201 H6 1XL 29 1XL H7 H7 H 0 1 N N N -12.589 5.660 39.946 -3.085 -1.552 1.168 H7 1XL 30 1XL H8 H8 H 0 1 N N N -16.439 4.848 40.803 -1.629 1.339 -0.549 H8 1XL 31 1XL H9 H9 H 0 1 N N N -15.040 3.023 40.387 -1.599 -1.547 -0.231 H9 1XL 32 1XL H10 H10 H 0 1 N N N -16.940 4.879 38.271 -0.925 1.336 1.863 H10 1XL 33 1XL H11 H11 H 0 1 N N N -15.436 5.850 38.120 -0.753 -0.434 1.775 H11 1XL 34 1XL H12 H12 H 0 1 N N N -15.668 8.054 40.268 0.571 2.757 0.684 H12 1XL 35 1XL H14 H14 H 0 1 N N N -21.750 6.303 37.187 3.400 -3.458 -0.546 H14 1XL 36 1XL H15 H15 H 0 1 N N N -17.423 9.889 41.779 3.270 3.520 -1.366 H15 1XL 37 1XL H16 H16 H 0 1 N N N -16.425 10.488 40.412 2.200 4.152 -0.091 H16 1XL 38 1XL H17 H17 H 0 1 N N N -18.298 11.826 40.811 4.506 4.488 0.434 H17 1XL 39 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1XL O2 C2 DOUB N N 1 1XL C2 N3 SING N N 2 1XL C2 N1 SING N N 3 1XL N3 C4 SING N N 4 1XL N1 C8A DOUB N N 5 1XL C4 O4 DOUB N N 6 1XL C4 C4A SING N N 7 1XL C8A C4A SING N N 8 1XL C8A N8 SING N N 9 1XL CAK N8 SING N N 10 1XL CAK CAU SING N N 11 1XL C4A N5 DOUB N N 12 1XL N8 C7 SING N N 13 1XL N5 C6 SING N N 14 1XL OAF CAU SING N N 15 1XL OAG CAV SING N N 16 1XL C7 C6 DOUB N N 17 1XL C6 CAI SING N N 18 1XL CAU CAV SING N N 19 1XL OAC CAI SING N N 20 1XL CAV CAT SING N N 21 1XL OAE CAT SING N N 22 1XL CAT CAJ SING N N 23 1XL CAJ OAD SING N N 24 1XL OAD H1 SING N N 25 1XL CAJ H2 SING N N 26 1XL CAJ H3 SING N N 27 1XL CAT H4 SING N N 28 1XL OAE H5 SING N N 29 1XL CAV H6 SING N N 30 1XL OAG H7 SING N N 31 1XL CAU H8 SING N N 32 1XL OAF H9 SING N N 33 1XL CAK H10 SING N N 34 1XL CAK H11 SING N N 35 1XL C7 H12 SING N N 36 1XL N3 H14 SING N N 37 1XL CAI H15 SING N N 38 1XL CAI H16 SING N N 39 1XL OAC H17 SING N N 40 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1XL SMILES ACDLabs 12.01 "O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO" 1XL InChI InChI 1.03 "InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1" 1XL InChIKey InChI 1.03 RTNMDIMJQSRAGT-BHNWBGBOSA-N 1XL SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)[C@@H](O)[C@H](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12" 1XL SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)CN1C=C(CO)N=C2C(=O)NC(=O)N=C12" 1XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@H]([C@@H]([C@@H](CO)O)O)O)CO" 1XL SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(N=C2C(=O)NC(=O)N=C2N1CC(C(C(CO)O)O)O)CO" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1XL "SYSTEMATIC NAME" ACDLabs 12.01 "1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol" 1XL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]pteridine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1XL "Create component" 2013-07-29 RCSB 1XL "Initial release" 2013-10-16 RCSB #